Final Magnetic Moment0.019 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-2.574 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.060 eVThe energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures. |
Density3.34 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToP3(WO6)2 + CrPO4 + Li3PO4 + W |
Band Gap1.566 eVIn general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic. |
Hermann MauguinP1 [1] |
HallP 1 |
Point Group1 |
Crystal Systemtriclinic |
Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <0 0 1> | 327.3 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 204.3 |
GaAs (mp-2534) | <1 0 0> | <0 1 1> | 305.5 |
BaF2 (mp-1029) | <1 0 0> | <1 0 1> | 76.5 |
BaF2 (mp-1029) | <1 1 0> | <0 1 1> | 229.1 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 68.1 |
SiO2 (mp-6930) | <1 0 0> | <1 1 -1> | 250.1 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 327.3 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 196.4 |
KCl (mp-23193) | <1 1 0> | <0 1 1> | 229.1 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 68.1 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 1> | 152.8 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 1> | 305.9 |
InAs (mp-20305) | <1 0 0> | <0 1 1> | 76.4 |
InAs (mp-20305) | <1 1 0> | <1 1 1> | 272.3 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 68.1 |
ZnSe (mp-1190) | <1 0 0> | <0 1 1> | 305.5 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 204.3 |
CdS (mp-672) | <1 0 0> | <0 1 1> | 229.1 |
LiF (mp-1138) | <1 0 0> | <1 -1 -1> | 250.4 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 204.3 |
Te2W (mp-22693) | <0 1 0> | <1 1 1> | 272.3 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 327.3 |
YVO4 (mp-19133) | <1 0 1> | <1 0 -1> | 213.2 |
MgO (mp-1265) | <1 0 0> | <0 1 1> | 305.5 |
MgO (mp-1265) | <1 1 1> | <1 1 1> | 272.3 |
Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 272.3 |
Te2Mo (mp-602) | <1 0 0> | <1 1 1> | 272.3 |
Te2Mo (mp-602) | <1 0 1> | <1 1 1> | 272.3 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 261.8 |
Ag (mp-124) | <1 1 1> | <1 1 1> | 204.3 |
TiO2 (mp-2657) | <1 1 1> | <1 1 1> | 204.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 1> | 68.1 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <1 1 1> | 204.3 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 204.3 |
C (mp-66) | <1 1 0> | <1 1 1> | 272.3 |
C (mp-66) | <1 1 1> | <1 1 1> | 68.1 |
BN (mp-984) | <1 1 0> | <1 1 1> | 68.1 |
LiNbO3 (mp-3731) | <1 0 0> | <0 1 -1> | 212.8 |
LiNbO3 (mp-3731) | <1 1 1> | <1 1 -1> | 125.0 |
Mg (mp-153) | <0 0 1> | <1 1 1> | 272.3 |
MoS2 (mp-1434) | <0 0 1> | <1 1 1> | 272.3 |
Al (mp-134) | <1 1 1> | <1 1 1> | 204.3 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 327.3 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 1> | 305.5 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 1> | 204.3 |
PbS (mp-21276) | <1 1 0> | <0 1 1> | 152.8 |
GaP (mp-2490) | <1 1 1> | <1 1 1> | 204.3 |
InP (mp-20351) | <1 1 0> | <0 1 1> | 152.8 |
Ni (mp-23) | <1 0 0> | <0 1 1> | 305.5 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ni2PO5 (mp-769619) | 0.5497 | 0.042 | 3 |
Mn2PO5 (mp-770540) | 0.4717 | 0.018 | 3 |
Cr5(PO4)4 (mp-540446) | 0.5449 | 0.007 | 3 |
Fe4(PO4)3 (mp-31780) | 0.5457 | 0.007 | 3 |
Cr5(PO4)4 (mp-775246) | 0.5581 | 0.007 | 3 |
Li3Fe2(PO4)3 (mp-775523) | 0.2806 | 0.211 | 4 |
Li3Cr2(PO4)3 (mp-774463) | 0.2631 | 0.039 | 4 |
Li3Co2(PO4)3 (mp-774040) | 0.3006 | 0.118 | 4 |
Li3Cr2(PO4)3 (mp-31672) | 0.2840 | 0.045 | 4 |
Li3V2(PO4)3 (mp-774346) | 0.2586 | 0.091 | 4 |
Li6Fe3Ni(PO4)6 (mp-771187) | 0.1745 | 0.229 | 5 |
Li6Fe3Cu(PO4)6 (mp-769476) | 0.1828 | 0.045 | 5 |
Li6CrCo3(PO4)6 (mp-767818) | 0.1561 | 0.063 | 5 |
Li6Fe3Co(PO4)6 (mp-761442) | 0.1614 | 0.049 | 5 |
Li6V3P6WO24 (mp-762664) | 0.0906 | 0.077 | 5 |
Li4NbFe3Cu2(PO4)6 (mp-777855) | 0.2630 | 3.892 | 6 |
Li4Mn2NbNi3(PO4)6 (mp-776611) | 0.2833 | 0.101 | 6 |
Li4V3Cr2Co(PO4)6 (mp-771298) | 0.2858 | 0.122 | 6 |
Li4TiCo2Ni3(PO4)6 (mp-778251) | 0.2765 | 0.203 | 6 |
Li4TiCu2Ni3(PO4)6 (mp-776613) | 0.2326 | 0.101 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eVW: 6.2 eV |
PseudopotentialsVASP PAW: Li_sv Cr_pv P W_pv O |
Final Energy/Atom-6.9729 eV |
Corrected Energy-305.8402 eV
Uncorrected energy = -278.9172 eV
Composition-based energy adjustment (-0.687 eV/atom x 24.0 atoms) = -16.4880 eV
Composition-based energy adjustment (-1.999 eV/atom x 3.0 atoms) = -5.9970 eV
Composition-based energy adjustment (-4.438 eV/atom x 1.0 atoms) = -4.4380 eV
Corrected energy = -305.8402 eV
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Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)